ACCESSION: MSBNK-Athens_Univ-AU222108
RECORD_TITLE: Maprotiline; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2221

CH$NAME: Maprotiline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.1830497
CH$SMILES: CNCCCC12CCC(c3c1cccc3)c4c2cccc4
CH$IUPAC: InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
CH$LINK: CAS 10262-69-8
CH$LINK: CHEBI 6690
CH$LINK: PUBCHEM CID:4011
CH$LINK: INCHIKEY QSLMDECMDJKHMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3871
CH$LINK: COMPTOX DTXSID7045029

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.144 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.1942
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0fb9-0190000000-50b6a2d578972df2406c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0552 C9H7+ 1 115.0542 8.6
  117.0709 C9H9+ 1 117.0699 8.66
  118.0741 C8[13]CH9+ 1 118.0738 2.95
  129.0708 C10H9+ 1 129.0699 6.85
  131.0865 C10H11+ 1 131.0855 7.46
  141.0708 C11H9+ 1 141.0699 6.57
  143.0864 C11H11+ 1 143.0855 6.35
  155.0863 C12H11+ 1 155.0855 4.75
  169.1025 C13H13+ 1 169.1012 7.92
  170.1056 C12[13]CH13+ 1 170.1051 3.34
  178.0789 C14H10+ 1 178.0777 6.88
  179.0854 C14H11+ 1 179.0855 -0.54
  191.0869 C15H11+ 1 191.0855 7.09
  193.1024 C15H13+ 1 193.1012 6.43
  205.1025 C16H13+ 1 205.1012 6.26
  219.1187 C17H15+ 1 219.1168 8.69
  220.1219 C16[13]CH15+ 1 220.1207 5.48
  247.1504 C19H19+ 1 247.1481 9.4
  248.1535 C18[13]CH19+ 1 248.152 5.98
  250.1616 C18H20N+ 1 250.159 10.39
  251.1646 C17[13]CH20N+ 1 251.1629 6.65
  252.1676 C16[13]C2H20N+ 1 252.1663 5.34
  278.1935 C20H24N+ 1 278.1903 11.5
  279.1965 C19[13]CH24N+ 1 279.1942 8.02
  280.1995 C18[13]C2H24N+ 1 280.1976 6.73
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  115.0552 21324 8
  117.0709 158048 63
  118.0741 16284 6
  129.0708 18860 7
  131.0865 67524 27
  141.0708 31516 12
  143.0864 48200 19
  155.0863 13024 5
  169.1025 266568 106
  170.1056 31256 12
  178.0789 30984 12
  179.0854 13396 5
  191.0869 66468 26
  193.1024 21136 8
  205.1025 30912 12
  219.1187 445588 178
  220.1219 64884 26
  247.1504 114516 45
  248.1535 22584 9
  250.1616 2197948 881
  251.1646 399704 160
  252.1676 21684 8
  278.1935 2491092 999
  279.1965 659016 264
  280.1995 41296 16
//